6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

• ChemBase编号: 5480
• 分子式: C21H24ClN3O5S
• 平均质量: 465.95036
• 单一同位素质量: 465.11251956
• SMILES: Clc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H]1CCN(C1=O)[C@@H](C)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1
• InChIKey: ICLOZQFWTRAYPX-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
• IUPAC传统名: 6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
• 别名: 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE

登记号

• PubChem SID: 99444318; 160968908
• PubChem CID: 6852168

理论计算性质

JChem

• Acid pKa: 10.037176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0839034
• LogD (pH = 7.4): 1.0830286
• Log P: 1.0839146
• 摩尔折射率: 115.9781 cm^3
• 极化性: 46.937317 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.45
• LOG S: -3.68
• 溶解度: 9.78e-02 g/l

详细说明

DrugBank - DB07847

Drug information: experimental